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

• ChemBase编号: 409800
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H37N3O4/c1-22(33)32-13-5-8-27(32)29(34)31-16-17-35-28-10-9-24(18-25(28)20-31)19-30-14-11-26(12-15-30)36-21-23-6-3-2-4-7-23/h2-4,6-7,9-10,18,26-27H,5,8,11-17,19-21H2,1H3/t27-/m0/s1
• InChIKey: BIPOKRAMOYOGIT-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(7-{[4-(benzyloxy)piperidin-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-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrrolidin-1-yl]ethanone
• 别名: 4-(1-acetyl-L-prolyl)-7-{[4-(benzyloxy)-1-piperidinyl]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): -0.6579333
• LogD (pH = 7.4): 1.1010795
• Log P: 2.1755433
• 摩尔折射率: 139.9834 cm^3
• 极化性: 54.3429 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.93
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6