1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 530416
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-23-19-8-3-4-9-20(19)25(14)13-21(26)24-11-17(18(22)12-24)15-6-5-7-16(10-15)27-2/h3-10,17-18H,11-13,22H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NAVGINYCJAADHD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2030218
• LogD (pH = 7.4): -0.24955927
• Log P: 1.331312
• 摩尔折射率: 103.4971 cm^3
• 极化性: 41.582123 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.05
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4