4-(pyrrolidin-1-yl)-6-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 522357
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(21-19-15-3-4-16(11-15)20(19)21)26-9-5-14(6-10-26)17-12-18(24-13-23-17)25-7-1-2-8-25/h12-16,19-21H,1-11H2/t15-,16+,19+,20-,21-
• InChIKey: ZJOFWGMIIRSUKN-DWDHFNPESA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-yl)-6-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 4-(pyrrolidin-1-yl)-6-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidin-4-yl}pyrimidine
• 别名: 4-(1-pyrrolidinyl)-6-{1-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-4-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.390915
• LogD (pH = 7.4): 2.447147
• Log P: 2.4479141
• 摩尔折射率: 106.1846 cm^3
• 极化性: 40.385727 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3