(1R,6S)-N-cyclopentyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 415836
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)NC1CCCC1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C14H25N3O/c1-16-12-6-7-13(16)10-17(9-8-12)14(18)15-11-4-2-3-5-11/h11-13H,2-10H2,1H3,(H,15,18)/t12-,13+/m0/s1
• InChIKey: AQXHMINPOSNYSI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-cyclopentyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-cyclopentyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-cyclopentyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.584607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0547817
• LogD (pH = 7.4): -0.41870084
• Log P: 1.0943072
• 摩尔折射率: 72.0428 cm^3
• 极化性: 28.199377 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1