6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 366875
• 分子式: C27H39N5O4
• 平均质量: 497.62966
• 单一同位素质量: 497.30020475
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C27H39N5O4/c33-25-8-4-12-29(25)14-5-15-31-17-23(36-20-21-9-10-21)18-32(19-26(31)34)27(35)22-6-3-13-30(16-22)24-7-1-2-11-28-24/h1-2,7,11,21-23H,3-6,8-10,12-20H2
• InChIKey: HIIZFDXBAFCRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44786
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27948034
• LogD (pH = 7.4): 0.55655724
• Log P: 0.6002407
• 摩尔折射率: 136.9246 cm^3
• 极化性: 52.525333 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.97
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 9