(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 373567
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N2OS/c17-13-9-18(8-12(13)10-5-6-10)16(19)15-7-11-3-1-2-4-14(11)20-15/h7,10,12-13H,1-6,8-9,17H2/t12-,13+/m1/s1
• InChIKey: BLBQPFHDALTMTK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.31175587
• LogD (pH = 7.4): 0.69275326
• Log P: 2.6672168
• 摩尔折射率: 81.5202 cm^3
• 极化性: 31.26615 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.47
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2