(1R,5R)-6-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 689680
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C20H31N3/c1-16-4-3-5-19(12-16)22-10-8-18(9-11-22)23-14-17-6-7-20(15-23)21(2)13-17/h3-5,12,17-18,20H,6-11,13-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: XTPJZHGKGRPDRI-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-[1-(3-methylphenyl)-4-piperidinyl]-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): -1.9573251
• LogD (pH = 7.4): 0.027635258
• Log P: 3.038723
• 摩尔折射率: 98.8504 cm^3
• 极化性: 38.083008 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 3.1
• LOG S: -3.13
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2