(cyclopropylmethyl)(1-phenylethyl)[(2S)-pyrrolidin-2-ylmethyl]amine

• ChemBase编号: 718435
• 分子式: C17H26N2
• 平均质量: 258.40174
• 单一同位素质量: 258.20959884
• SMILES: N(C(c1ccccc1)C)(CC1CC1)C[C@H]1NCCC1
• Canonical SMILES: CC(c1ccccc1)N(C[C@@H]1CCCN1)CC1CC1
• InChI: InChI=1S/C17H26N2/c1-14(16-6-3-2-4-7-16)19(12-15-9-10-15)13-17-8-5-11-18-17/h2-4,6-7,14-15,17-18H,5,8-13H2,1H3/t14?,17-/m0/s1
• InChIKey: BFHYKONEHGHPNH-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)(1-phenylethyl)[(2S)-pyrrolidin-2-ylmethyl]amine
• IUPAC传统名: (cyclopropylmethyl)(1-phenylethyl)[(2S)-pyrrolidin-2-ylmethyl]amine
• 别名: (cyclopropylmethyl)(1-phenylethyl)[(2S*)-2-pyrrolidinylmethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8710332
• LogD (pH = 7.4): 0.10710661
• Log P: 3.212956
• 摩尔折射率: 80.8971 cm^3
• 极化性: 32.244366 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.32
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6