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

• ChemBase编号: 557769
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN2CCN(CCC2)C)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H30N4O2/c1-21-7-4-8-22(10-9-21)14-19(24)23-12-17(18(20)13-23)15-5-3-6-16(11-15)25-2/h3,5-6,11,17-18H,4,7-10,12-14,20H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NWSQQTLQMWTMMI-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-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.084942
• LogD (pH = 7.4): -3.008854
• Log P: -0.17768407
• 摩尔折射率: 100.0948 cm^3
• 极化性: 39.273933 Å^3
• 极化表面积: 62.04 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.53
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4