(3R,4S)-4-cyclopropyl-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidin-3-amine

• ChemBase编号: 451961
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: [C@@H]1(C2CC2)[C@H](CN(C1)CCOc1c(cc(cc1)C)OC)N
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H26N2O2/c1-12-3-6-16(17(9-12)20-2)21-8-7-19-10-14(13-4-5-13)15(18)11-19/h3,6,9,13-15H,4-5,7-8,10-11,18H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XEMASBYZVSLEKT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1386929
• LogD (pH = 7.4): -0.21783312
• Log P: 2.0883727
• 摩尔折射率: 84.3249 cm^3
• 极化性: 33.461334 Å^3
• 极化表面积: 47.72 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.44
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6