(3S,5S)-5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1-methylpyrrolidin-3-amine

• ChemBase编号: 483808
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C17H25N3O2/c1-19-11-14(18)10-16(19)17(21)20-7-5-12-3-4-15(22-2)9-13(12)6-8-20/h3-4,9,14,16H,5-8,10-11,18H2,1-2H3/t14-,16-/m0/s1
• InChIKey: YFGMGWVEKPTSSG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6959257
• LogD (pH = 7.4): -1.3832842
• Log P: 0.5670882
• 摩尔折射率: 87.0904 cm^3
• 极化性: 34.060326 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.46
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 2