(3R,4S)-4-cyclopropyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 847649
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H24N2O2/c1-22-17-8-13-4-2-3-12(13)7-14(17)18(21)20-9-15(11-5-6-11)16(19)10-20/h7-8,11,15-16H,2-6,9-10,19H2,1H3/t15-,16+/m1/s1
• InChIKey: WOLPNTYFRHGKSY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9593183
• LogD (pH = 7.4): 0.045179814
• Log P: 2.019656
• 摩尔折射率: 86.5544 cm^3
• 极化性: 33.27719 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: 1.91
• LOG S: -3.02
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3