(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 502092
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCn1c(ncc1)C)CC1CC1
• Canonical SMILES: Cc1nccn1CCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H30N4/c1-15-19-7-10-21(15)9-2-8-20-11-17-5-6-18(14-20)22(13-17)12-16-3-4-16/h7,10,16-18H,2-6,8-9,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: OWEWKWSABDCJCW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): -4.075942
• LogD (pH = 7.4): -1.2415526
• Log P: 1.4779038
• 摩尔折射率: 91.0482 cm^3
• 极化性: 35.48357 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.83
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6