(3R,5S)-5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 640539
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H28N4O/c20-16-12-18(21-13-16)19(24)23-7-3-6-22(8-9-23)17-10-14-4-1-2-5-15(14)11-17/h1-2,4-5,16-18,21H,3,6-13,20H2/t16-,18+/m1/s1
• InChIKey: HWTYKCTYOKCQCS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-amine
• 别名: (3R,5S)-5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.792431
• LogD (pH = 7.4): -3.0454855
• Log P: 0.30855793
• 摩尔折射率: 95.9182 cm^3
• 极化性: 37.719284 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.51
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2