1-{4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 627629
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H27N3O4/c1-14(23)20-8-3-9-21(11-10-20)17-12-22(13-18(17)24)19(25)15-4-6-16(26-2)7-5-15/h4-7,17-18,24H,3,8-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PNSBZEBCLKGVEE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl}ethanone
• 别名: (3S*,4S*)-4-(4-acetyl-1,4-diazepan-1-yl)-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1079633
• LogD (pH = 7.4): -0.66171926
• Log P: -0.47590765
• 摩尔折射率: 98.2625 cm^3
• 极化性: 37.861954 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.02
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2