N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 846126
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [C@H]1(NC(=O)c2nccnc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-25-17-16(23-18(24)15-12-21-10-11-22-15)13-4-2-3-5-14(13)19(17)6-8-20-9-7-19/h2-5,10-12,16-17,20H,6-9H2,1H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: DLBPWMHSMNPQAN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrazine-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.23738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.781123
• LogD (pH = 7.4): -2.0808165
• Log P: 0.43801734
• 摩尔折射率: 93.7533 cm^3
• 极化性: 36.459732 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.58
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3