(1S,5R)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 485118
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(nc(cc1N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H29N5O/c1-4-15-9-17(21-19(20-15)22(2)3)23-11-14-7-8-16(12-23)24(18(14)25)10-13-5-6-13/h9,13-14,16H,4-8,10-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: UYFQOFCRLZMPBE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2242471
• LogD (pH = 7.4): 2.5448792
• Log P: 2.9092197
• 摩尔折射率: 100.5441 cm^3
• 极化性: 37.386505 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5