(3R,4S)-1-(3-methoxy-4-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 733396
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C16H24N2O2/c1-10(2)13-8-18(9-14(13)17)16(19)12-6-5-11(3)15(7-12)20-4/h5-7,10,13-14H,8-9,17H2,1-4H3/t13-,14+/m1/s1
• InChIKey: WLCJIBLCXONLTA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-methoxy-4-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-(3-methoxy-4-methylbenzoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98992854
• LogD (pH = 7.4): 0.014086071
• Log P: 1.9891177
• 摩尔折射率: 80.5166 cm^3
• 极化性: 31.129381 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.97
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3