(3S)-N,N-dimethyl-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azepan-3-amine

• ChemBase编号: 453209
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O/c1-21(2)17-11-7-8-14-23(15-17)20(24)19-13-12-18(22(19)3)16-9-5-4-6-10-16/h4-6,9-10,12-13,17H,7-8,11,14-15H2,1-3H3/t17-/m0/s1
• InChIKey: DPTRNSOZIQZRHT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(1-methyl-5-phenylpyrrole-2-carbonyl)azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.20959595
• LogD (pH = 7.4): 1.3842974
• Log P: 2.9908037
• 摩尔折射率: 99.3078 cm^3
• 极化性: 39.149845 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.06
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3