(3R,4S)-4-cyclopropyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 509173
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H26N2O2/c1-20-11-14-7-12(3-6-17(14)21-2)8-19-9-15(13-4-5-13)16(18)10-19/h3,6-7,13,15-16H,4-5,8-11,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HHVGPSBIYDDUHX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7101655
• LogD (pH = 7.4): -0.7792979
• Log P: 1.5311515
• 摩尔折射率: 84.9112 cm^3
• 极化性: 33.544044 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: 1.54
• LOG S: -1.62
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6