1-[(2S)-2-(7-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 531504
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(CN1[C@H](CN(CC1)C)c1ccccc1)c2)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc2c(c1)CN(CCO2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C28H36N4O3/c1-21(33)32-12-6-9-25(32)28(34)31-15-16-35-27-11-10-22(17-24(27)19-31)18-30-14-13-29(2)20-26(30)23-7-4-3-5-8-23/h3-5,7-8,10-11,17,25-26H,6,9,12-16,18-20H2,1-2H3/t25-,26+/m0/s1
• InChIKey: LTPYUGXGBQPFLL-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(7-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-(7-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrrolidin-1-yl]ethanone
• 别名: 4-(1-acetyl-L-prolyl)-7-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.961481
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54494697
• LogD (pH = 7.4): 1.2293496
• Log P: 2.1212437
• 摩尔折射率: 137.2282 cm^3
• 极化性: 53.337643 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -0.75
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4