(3S,4R)-N,N-dimethyl-4-propyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 514603
• 分子式: C14H24N2S
• 平均质量: 252.41876
• 单一同位素质量: 252.16601978
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1sccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cccs1
• InChI: InChI=1S/C14H24N2S/c1-4-6-12-9-16(11-14(12)15(2)3)10-13-7-5-8-17-13/h5,7-8,12,14H,4,6,9-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: OSZRAGVCUFNRPB-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-(2-thienylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.78536785
• LogD (pH = 7.4): 0.5699442
• Log P: 3.1628313
• 摩尔折射率: 75.6947 cm^3
• 极化性: 29.727177 Å^3
• 极化表面积: 6.48 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: 0
• Log P: 2.69
• LOG S: -2.33
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5