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

• ChemBase编号: 407362
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H22N2O2/c18-15-10-19(9-14(15)11-3-4-11)17(20)13-5-6-16-12(8-13)2-1-7-21-16/h5-6,8,11,14-15H,1-4,7,9-10,18H2/t14-,15+/m1/s1
• InChIKey: WFWNSEIEPFERAF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4825467
• LogD (pH = 7.4): -0.4780489
• Log P: 1.4964277
• 摩尔折射率: 81.5838 cm^3
• 极化性: 31.512655 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.79
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2