4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 691365
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H24N4O/c1-23-18-16(8-19)17(6-7-20-18)22-11-14-4-5-15(12-22)21(10-14)9-13-2-3-13/h6-7,13-15H,2-5,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: XLIBYWYTQLQLNP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88959676
• LogD (pH = 7.4): 0.66064656
• Log P: 2.3542826
• 摩尔折射率: 90.6415 cm^3
• 极化性: 34.519142 Å^3
• 极化表面积: 52.39 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.55
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4