1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(azepan-1-yl)butane-1,4-dione

• ChemBase编号: 831451
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c21-18-15-23(14-17(18)16-8-4-3-5-9-16)20(25)11-10-19(24)22-12-6-1-2-7-13-22/h3-5,8-9,17-18H,1-2,6-7,10-15,21H2/t17-,18+/m1/s1
• InChIKey: MFLWUDVAMROBPX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(azepan-1-yl)butane-1,4-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(azepan-1-yl)butane-1,4-dione
• 别名: (3R*,4S*)-1-(4-azepan-1-yl-4-oxobutanoyl)-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9602128
• LogD (pH = 7.4): -0.6391694
• Log P: 0.9416165
• 摩尔折射率: 98.539 cm^3
• 极化性: 38.594063 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.52
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4