1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 525112
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H30N4O/c1-16-23-20-4-2-3-5-21(20)26(16)11-10-22(27)25-14-18-8-9-19(15-25)24(13-18)12-17-6-7-17/h2-5,17-19H,6-15H2,1H3/t18-,19-/m1/s1
• InChIKey: FLBSQLYLJIMNGK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: 1-{3-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• LogD (pH = 7.4): 0.29596177
• Log P: 2.1594334
• 摩尔折射率: 106.519 cm^3
• 极化性: 42.754147 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8266933

Provided by Chembridge

• Log P: 3.4
• LOG S: -4.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0