1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase编号: 627345
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CSCC1CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H24N2O2S/c1-21-14-4-2-3-13(7-14)15-8-19(9-16(15)18)17(20)11-22-10-12-5-6-12/h2-4,7,12,15-16H,5-6,8-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: CAMJLTGTWJGSNI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethanone
• 别名: (3R*,4S*)-1-{[(cyclopropylmethyl)thio]acetyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.581959
• LogD (pH = 7.4): -0.2462892
• Log P: 1.3141121
• 摩尔折射率: 90.2217 cm^3
• 极化性: 35.600006 Å^3
• 极化表面积: 55.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.42
• 极化表面积: 55.56 Å^2