3-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile

• ChemBase编号: 719027
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(c1c(C#N)nccn1)CC2
• Canonical SMILES: N#Cc1nccnc1N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C22H25N5O/c23-15-18-21(25-10-9-24-18)27-13-7-22(8-14-27)17-6-2-1-5-16(17)19(20(22)28)26-11-3-4-12-26/h1-2,5-6,9-10,19-20,28H,3-4,7-8,11-14H2/t19-,20+/m1/s1
• InChIKey: TYOKQGGKPONWHH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
• 别名: 3-[(2R*,3R*)-2-hydroxy-3-(1-pyrrolidinyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.904978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.338234
• LogD (pH = 7.4): -0.12507692
• Log P: 2.0680175
• 摩尔折射率: 108.3264 cm^3
• 极化性: 41.24137 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.87
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2