(3S,4R)-N,N-dimethyl-1-[(3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 510755
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C19H29N3/c1-5-8-15-11-22(13-19(15)21(3)4)12-18-14(2)16-9-6-7-10-17(16)20-18/h6-7,9-10,15,19-20H,5,8,11-13H2,1-4H3/t15-,19-/m1/s1
• InChIKey: QWRWWNVFMDJYQU-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[(3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[(3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(3-methyl-1H-indol-2-yl)methyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.766659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12865783
• LogD (pH = 7.4): 1.2350214
• Log P: 3.7821343
• 摩尔折射率: 94.81 cm^3
• 极化性: 38.154003 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.27
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 5