2-[(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 361503
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [nH]1c(nc(cc1=O)C)NCCN[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H27N5O2/c1-13-12-16(26)25-19(24-13)23-11-10-22-17-14-4-2-3-5-15(14)20(18(17)27)6-8-21-9-7-20/h2-5,12,17-18,21-22,27H,6-11H2,1H3,(H2,23,24,25,26)/t17-,18+/m1/s1
• InChIKey: VJNXTKOPDIQEHA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-{[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]amino}ethyl)amino]-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.029993
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -5.3541613
• LogD (pH = 7.4): -2.5936618
• Log P: -0.78728205
• 摩尔折射率: 105.1214 cm^3
• 极化性: 40.343155 Å^3
• 极化表面积: 97.78 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: 5
• 质子供体: 5
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 5