(1S,5R)-6-(cyclobutylmethyl)-3-[(3-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 422831
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N1([C@H]2CN(Cc3ncccc3C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H29N3/c1-15-4-3-9-20-19(15)14-21-10-17-7-8-18(13-21)22(12-17)11-16-5-2-6-16/h3-4,9,16-18H,2,5-8,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: WCRKICDEXVXLEW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49535212
• LogD (pH = 7.4): 1.4780439
• Log P: 2.934215
• 摩尔折射率: 91.3773 cm^3
• 极化性: 36.03047 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.23
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4